4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid

C14H23NO4 — CID 23533526

IUPAC4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid
SMILESCC(C)C1(C(=O)O)C=CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO4/c1-9(2)14(11(16)17)7-6-10(8-14)15-12(18)19-13(3,4)5/h6-7,9-10H,8H2,1-5H3,(H,15,18)(H,16,17)
InChIKeyHZVIDQBUBDETLO-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.57
Rot. Bonds3

About 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid

4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid (PubChem CID 23533526) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid
PubChem CID23533526
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid
SMILESCC(C)C1(C(=O)O)C=CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO4/c1-9(2)14(11(16)17)7-6-10(8-14)15-12(18)19-13(3,4)5/h6-7,9-10H,8H2,1-5H3,(H,15,18)(H,16,17)
InChIKeyHZVIDQBUBDETLO-UHFFFAOYSA-N
XLogP2.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid (CID 23533526) is 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid is CC(C)C1(C(=O)O)C=CC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid?
The InChIKey is HZVIDQBUBDETLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-9(2)14(11(16)17)7-6-10(8-14)15-12(18)19-13(3,4)5/h6-7,9-10H,8H2,1-5H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid?
4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 23533526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).